4-hydroxy-3,5-diiodobenzaldehyde

• ChemBase ID: 92291
• Molecular Formular: C7H4I2O2
• Molecular Mass: 373.9144
• Monoisotopic Mass: 373.83007537
• SMILES: O=Cc1cc(c(c(c1)I)O)I
• Canonical SMILES: O=Cc1cc(I)c(c(c1)I)O
• InChI: InChI=1S/C7H4I2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H
• InChIKey: WHLUEIMENHLCMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3,5-diiodobenzaldehyde
• IUPAC Traditional name: 4-hydroxy-3,5-diiodobenzaldehyde
• Synonyms: 4-Hydroxy-3,5-diiodo-benzaldehyde; 4-Hydroxy-3,5-diiodobenzaldehyde; NSC 72943; 3,5-Diiodo-4-hydroxybenzaldehyde; 2,6-Diiodo-4-formylphenol; 3,5-Diiodo4-hydroxybenzaldehyde; 3,5-Diiodo-4-hydroxybenzaldehyde; 4-Hydroxy-3,5-diiodobenzaldehyde; 4-Hydroxy-3,5-diiodobenzaldehyde; 3,5-二碘-4-羟基苯甲醛

Database IDs

• CAS Number: 1948-40-9
• EC Number: 217-754-3
• MDL Number: MFCD00014670
• Beilstein Number: 1283414
• PubChem SID: 162078989
• PubChem CID: 74760

CALCULATED PROPERTIES

• Acid pKa: 5.128243
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.723148
• LogD (pH = 7.4): 1.3792102
• Log P: 3.2400718
• Molar Refractivity: 61.3479 cm^3
• Polarizability: 23.68149 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Beige Solid
• Melting Point: >190°C (dec.); 198-206°C; 202-203°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Air & Light Sensitive; Irritant/Light Sensitive/Air Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98+%